[4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate

C23H23N3O6S2 — CID 155095239

IUPAC[4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate
SMILESCOCCc1cc(NS(=O)(=O)OS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C23H23N3O6S2/c1-31-14-13-16-15-17(26-34(29,30)32-33(2,27)28)11-12-20(16)25-23-18-7-3-5-9-21(18)24-22-10-6-4-8-19(22)23/h3-12,15,26H,13-14H2,1-2H3,(H,24,25)
InChIKeyYMWFJHKDLCTRTM-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.95
Rot. Bonds9

About [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate

[4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate (PubChem CID 155095239) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate.

Molecular Properties

Compound Name[4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate
PubChem CID155095239
Molecular FormulaC23H23N3O6S2
Molecular Weight501.59 g/mol
Exact Mass501.10
IUPAC Name[4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate
SMILESCOCCc1cc(NS(=O)(=O)OS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C23H23N3O6S2/c1-31-14-13-16-15-17(26-34(29,30)32-33(2,27)28)11-12-20(16)25-23-18-7-3-5-9-21(18)24-22-10-6-4-8-19(22)23/h3-12,15,26H,13-14H2,1-2H3,(H,24,25)
InChIKeyYMWFJHKDLCTRTM-UHFFFAOYSA-N
XLogP3.95
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(acridin-9-ylamino)-3-[2-hydroxyethyl(methyl)amino]phenyl]methanesulfonamide
CID 14421696
N-[4-[[3-(2-hydroxyethoxy)acridin-9-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 90674998
2-[2-(acridin-9-ylamino)phenyl]ethyl N-methylcarbamate
CID 19749332
N-[2-(acridin-9-ylamino)phenyl]methanesulfonamide
CID 10428796
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
CID 3054868
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 86738977
6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
CID 3054885
N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
CID 5488121
4-N-acridin-9-yl-2-methoxy-1-N-methylbenzene-1,4-diamine
CID 10616345
N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
CID 3054878
1-cyano-N-[2-(2-methoxyethyl)phenyl]methanesulfonamide
CID 102906168
N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride
CID 118705721

Frequently Asked Questions

What is the IUPAC name of [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate?
The IUPAC name of [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate (CID 155095239) is [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate.
What is the SMILES notation for [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate?
The canonical SMILES for [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate is COCCc1cc(NS(=O)(=O)OS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate?
The InChIKey is YMWFJHKDLCTRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-31-14-13-16-15-17(26-34(29,30)32-33(2,27)28)11-12-20(16)25-23-18-7-3-5-9-21(18)24-22-10-6-4-8-19(22)23/h3-12,15,26H,13-14H2,1-2H3,(H,24,25).
What are the key properties of [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate?
[4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate has a molecular weight of 501.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acridin-9-ylamino)-3-(2-methoxyethyl)phenyl]sulfamoyl methanesulfonate is sourced from PubChem (CID 155095239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).